. Author manuscript; available in PMC: 2020 Sep 10.

Published in final edited form as: J Chem Theory Comput. 2019 Aug 29;15(9):4982–5000. doi: 10.1021/acs.jctc.9b00327

Table 2.

Solute-water pair interaction energies and distances for model compound M1.

Water Orientation	Energy (kcal/mol)					Distance (Å)
	QM	Additive		Drude		QM	Additive		Drude
	QM	MM	MM-QM	MM	MM-QM	QM	MM	MM-QM	MM	MM-QM
a	−13.46	−15.64	−2.18	−13.35	0.11	1.79	1.64	−0.15	1.85	0.06
b	−12.92	−14.60	−1.68	−12.57	0.35	2.40	2.22	−0.18	2.47	0.07
c	−5.85	−2.70	3.14	−5.15	0.70	2.03	2.04	0.01	1.88	−0.15
d	−13.31	−16.30	−2.99	−13.57	−0.27	1.88	1.69	−0.19	1.70	−0.18
e	−9.28	−10.12	−0.83	−10.15	−0.87	1.92	1.81	−0.11	1.73	−0.19
f	−7.28	−6.14	1.14	−8.60	−1.32	1.97	1.89	−0.08	1.76	−0.21
Average			−0.57		−0.22			−0.12		−0.10
Standard deviation			2.30		0.76			0.07		0.13

The average and standard deviations of the difference between the MM and QM values (MM-QM) for interaction energies and the distances for M1 are also presented pictorially in Figure S2 of the SI file.